1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide

C13H14N8O2S — CID 6166969

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide
SMILESCCc1c(C(=O)N/N=C\c2sccc2C)nnn1-c1nonc1N
InChIInChI=1S/C13H14N8O2S/c1-3-8-10(16-20-21(8)12-11(14)18-23-19-12)13(22)17-15-6-9-7(2)4-5-24-9/h4-6H,3H2,1-2H3,(H2,14,18)(H,17,22)/b15-6-
InChIKeyNLSIFVLQIHBLQI-UUASQNMZSA-N
MW346.38 g/mol
LogP0.93
Rot. Bonds5

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide (PubChem CID 6166969) has the molecular formula C13H14N8O2S and a molecular weight of 346.38 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide
PubChem CID6166969
Molecular FormulaC13H14N8O2S
Molecular Weight346.38 g/mol
Exact Mass346.10
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide
SMILESCCc1c(C(=O)N/N=C\c2sccc2C)nnn1-c1nonc1N
InChIInChI=1S/C13H14N8O2S/c1-3-8-10(16-20-21(8)12-11(14)18-23-19-12)13(22)17-15-6-9-7(2)4-5-24-9/h4-6H,3H2,1-2H3,(H2,14,18)(H,17,22)/b15-6-
InChIKeyNLSIFVLQIHBLQI-UUASQNMZSA-N
XLogP0.93
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(E)-(2-fluorophenyl)methylideneamino]triazole-4-carboxamide
CID 126457037
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyltriazole-4-carboxamide
CID 135721440
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 4623433
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide
CID 6868554
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 135606501
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 6891340
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylphenyl)sulfanylmethyl]-N-[(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide
CID 3346818
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)methylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide
CID 3466666
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 6891269
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 2042790
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide
CID 6890647
methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]benzoate
CID 3847404

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide (CID 6166969) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide is CCc1c(C(=O)N/N=C\c2sccc2C)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide?
The InChIKey is NLSIFVLQIHBLQI-UUASQNMZSA-N. The full InChI is InChI=1S/C13H14N8O2S/c1-3-8-10(16-20-21(8)12-11(14)18-23-19-12)13(22)17-15-6-9-7(2)4-5-24-9/h4-6H,3H2,1-2H3,(H2,14,18)(H,17,22)/b15-6-.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide has a molecular weight of 346.38 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 6166969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).